%mem=6400mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0, 1
15 1.047763 0.009824 0.015245
17 2.009065 1.758158 -0.620433
17 1.984047 -1.404930 -1.211978
17 2.047777 -0.335350 1.822360
46 -1.160893 0.019504 0.050130
15 -3.499595 0.030057 0.026545
1 -4.219924 -0.174968 1.226289
1 -4.191154 1.185735 -0.405991
1 -4.197028 -0.908008 -0.769007

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd





